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| Title: | Unequivocal assignments of C(2,5) and C(3,4) on the Cp ring of scynichrodene derivatives bearing an electron-donating substituent in 13C NMR spectra and X-ray structures of (CO)2(NO)Cr[(η5-C5H4)-C( O)-(η5-C5H4)]Ru(η5-C 5H5) and (CO)2(NO)Cr[(η... |
| Authors: | Wang, Y.-P.a , Wu, P.a, Cheng, H.-Y.a, Lin, T.-S.a, Wang, S.-L. |
| Contributors: | Department of Chemistry, Tunghai University |
| Keywords: | 2D HetCOR NMR;13C NMR;B3LYP;Chromium;Ruthenium |
| Date: | 2009 |
| Issue Date: | 2013-05-14T09:04:18Z (UTC)
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| Abstract: | Full title: Unequivocal assignments of C(2,5) and C(3,4) on the Cp ring of scynichrodene derivatives bearing an electron-donating substituent in 13C NMR spectra and X-ray structures of (CO)2(NO)Cr[(η5-C5H4)-C( O)-(η5-C5H4)]Ru(η5-C 5H5) and (CO)2(NO)Cr[(η5-C5H4)-CH 2-(η5-C5H4)]Ru(η 5-C5H5). Friedel-Crafts acylation of ruthenocene with (η5-chloroformylcyclopentadienyl)dicarbonylnitrosylchromi um 15 has afforded cynichrodenyl ruthenocenyl ketone 6 in 39% yield. Reduction of 6 and acetylcynichrodene 11 with lithium aluminum hydride/aluminum chloride leads to cynichrodenylruthenocenylmethane 8 and ethylcynichrodene 2 in 45% and 63% yield, respectively. Structures of compound 6 and 8 have been solved by X-ray diffraction studies. Both cisoid and transoid conformations at the organic carbonyl carbon were observed in 6. The twist angle is 177.2°, 105.8°, 72.3°, and 24.4° for NO ligand of Cp(CO)2(NO) moiety in 5, transoid 6, cisoid 6, and 8, respectively. Compared the HetCOR NMR data of 6-8 with those of their ferrocene analogues, the opposite correlation was observed on the chemical shift assignments of C(2)-C(5) of Cp(Cr) in compound 5 and 6, while the correlation in compound 7 and 8 is the same. The electron density distribution in the cyclopentadienyl ring is discussed on the basis of 13C NMR data and those of 5, 8, and 9 are compared with the calculations via density functional B3LYP correlation-exchange method. ? 2008 Elsevier B.V. All rights reserved. |
| Relation: | Journal of Organometallic Chemistry
Volume 694, Issue 2, 15 January 2009, Pages 285-296 |
| Appears in Collections: | [化學系所] 期刊論文
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